N-(2-chloroacetyl)naphthalene-1-carboxamide

• ChemBase ID: 231677
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: C(=O)(NC(=O)CCl)c1c2c(ccc1)cccc2
• Canonical SMILES: ClCC(=O)NC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C13H10ClNO2/c14-8-12(16)15-13(17)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,15,16,17)
• InChIKey: BGEFVRWYJYENFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)naphthalene-1-carboxamide
• IUPAC Traditional name: N-(2-chloroacetyl)naphthalene-1-carboxamide
• Synonyms: Naphthalene-1-carboxylic acid (2-chloro-acetyl)-amide

Database IDs

• MDL Number: MFCD03980946
• PubChem SID: 164287587
• PubChem CID: 2437271

CALCULATED PROPERTIES

• Acid pKa: 7.6108212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3068786
• LogD (pH = 7.4): 2.1051483
• Log P: 2.339315
• Molar Refractivity: 65.9057 cm^3
• Polarizability: 26.234722 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%